MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00586852

Type: Neutral
Formula: C₁₃H₁₃NO₄

SMILES:

O1N=C(C)\C(=C/c2cc(OCC)c(O)cc2)\C1=O

InChI:

InChI=1/C13H13NO4/c1-3-17-12-7-9(4-5-11(12)15)6-10-8(2)14-18-13(10)16/h4-7,15H,3H2,1-2H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.744 kcal/mol

Physical Properties
Molecular Weight: 247.25 g/mol	logS: -3.31211	SlogP: 2.107	Reactive groups: 0

Topological Properties
Globularity: 0.0820537	Sterimol/B1: 3.19587	Sterimol/B2: 3.43892	Sterimol/B3: 3.59135
Sterimol/B4: 5.86837	Sterimol/L: 13.5873

Surface and Volume Properties
Accessible surface: 460.568	Positive charged surface: 274.081	Negative charged surface: 186.487	Volume: 225.625
Hydrophobic surface: 287.712	Hydrophilic surface: 172.856

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.